methyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride

C28H50ClNO4 — CID 70543211

IUPACmethyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride
SMILESCCOC1C[C@@]2(C)C(CC[C@@H]3[C@H]2C(NCCC(C)C)C[C@]2(C)C(C(=O)OC)CC[C@@H]32)CC1O.Cl
InChIInChI=1S/C28H49NO4.ClH/c1-7-33-24-16-27(4)18(14-23(24)30)8-9-19-20-10-11-21(26(31)32-6)28(20,5)15-22(25(19)27)29-13-12-17(2)3;/h17-25,29-30H,7-16H2,1-6H3;1H/t18?,19-,20-,21?,22?,23?,24?,25-,27-,28-;/m0./s1
InChIKeyXRXIWNWTPJWLBO-SYFWKVGISA-N
MW500.16 g/mol
LogP5.23
Rot. Bonds7

About methyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride

methyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride (PubChem CID 70543211) has the molecular formula C28H50ClNO4 and a molecular weight of 500.16 g/mol. Its IUPAC name is methyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride
PubChem CID70543211
Molecular FormulaC28H50ClNO4
Molecular Weight500.16 g/mol
Exact Mass499.34
IUPAC Namemethyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride
SMILESCCOC1C[C@@]2(C)C(CC[C@@H]3[C@H]2C(NCCC(C)C)C[C@]2(C)C(C(=O)OC)CC[C@@H]32)CC1O.Cl
InChIInChI=1S/C28H49NO4.ClH/c1-7-33-24-16-27(4)18(14-23(24)30)8-9-19-20-10-11-21(26(31)32-6)28(20,5)15-22(25(19)27)29-13-12-17(2)3;/h17-25,29-30H,7-16H2,1-6H3;1H/t18?,19-,20-,21?,22?,23?,24?,25-,27-,28-;/m0./s1
InChIKeyXRXIWNWTPJWLBO-SYFWKVGISA-N
XLogP5.23
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.16
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl (8S,9R,10S,13S,14S)-2-hexoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70544595
methyl (8S,9R,10S,13S,14S)-11-(3,3-dimethylbutylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70544702
methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride
CID 70477354
methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 12804646
(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-acetyloxy-2-ethoxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 70520172
methyl (8S,9R,10S,13S,14S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70477761
methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70477760
1-[(8S,9S,10S,13S,14S,17S)-11-(cyclohexylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 70544872
methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-3-hydroxy-2-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 12804612
methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(cyclohexylamino)-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70479340
methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 12804589
methyl (8S,9R,10S,13S,14S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70543300

Frequently Asked Questions

What is the IUPAC name of methyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride?
The IUPAC name of methyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride (CID 70543211) is methyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride.
What is the SMILES notation for methyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride?
The canonical SMILES for methyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride is CCOC1C[C@@]2(C)C(CC[C@@H]3[C@H]2C(NCCC(C)C)C[C@]2(C)C(C(=O)OC)CC[C@@H]32)CC1O.Cl.
What is the InChIKey of methyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride?
The InChIKey is XRXIWNWTPJWLBO-SYFWKVGISA-N. The full InChI is InChI=1S/C28H49NO4.ClH/c1-7-33-24-16-27(4)18(14-23(24)30)8-9-19-20-10-11-21(26(31)32-6)28(20,5)15-22(25(19)27)29-13-12-17(2)3;/h17-25,29-30H,7-16H2,1-6H3;1H/t18?,19-,20-,21?,22?,23?,24?,25-,27-,28-;/m0./s1.
What are the key properties of methyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride?
methyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride has a molecular weight of 500.16 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride is sourced from PubChem (CID 70543211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).